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ID: ALA1473468
Max Phase: Preclinical
Molecular Formula: C18H21NO4
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1ccccc1NC(=O)C(C)OC(=O)c1ccco1
Standard InChI: InChI=1S/C18H21NO4/c1-4-12(2)14-8-5-6-9-15(14)19-17(20)13(3)23-18(21)16-10-7-11-22-16/h5-13H,4H2,1-3H3,(H,19,20)
Standard InChI Key: RYGGDEWGNNOERJ-UHFFFAOYSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
ATXN2 Tbio Ataxin-2 (54410 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 315.37 | Molecular Weight (Monoisotopic): 315.1471 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.87 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):